2,4,6-tris(2-methylsulfanylethylsulfanyl)-1,3,5-triazine

C12H21N3S6 — CID 58689487

IUPAC2,4,6-tris(2-methylsulfanylethylsulfanyl)-1,3,5-triazine
SMILESCSCCSc1nc(SCCSC)nc(SCCSC)n1
InChIInChI=1S/C12H21N3S6/c1-16-4-7-19-10-13-11(20-8-5-17-2)15-12(14-10)21-9-6-18-3/h4-9H2,1-3H3
InChIKeyYCJJDQMOCLTEEA-UHFFFAOYSA-N
MW399.72 g/mol
LogP4.24
Rot. Bonds12

About 2,4,6-tris(2-methylsulfanylethylsulfanyl)-1,3,5-triazine

2,4,6-tris(2-methylsulfanylethylsulfanyl)-1,3,5-triazine (PubChem CID 58689487) has the molecular formula C12H21N3S6 and a molecular weight of 399.72 g/mol. Its IUPAC name is 2,4,6-tris(2-methylsulfanylethylsulfanyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(2-methylsulfanylethylsulfanyl)-1,3,5-triazine
PubChem CID58689487
Molecular FormulaC12H21N3S6
Molecular Weight399.72 g/mol
Exact Mass399.01
IUPAC Name2,4,6-tris(2-methylsulfanylethylsulfanyl)-1,3,5-triazine
SMILESCSCCSc1nc(SCCSC)nc(SCCSC)n1
InChIInChI=1S/C12H21N3S6/c1-16-4-7-19-10-13-11(20-8-5-17-2)15-12(14-10)21-9-6-18-3/h4-9H2,1-3H3
InChIKeyYCJJDQMOCLTEEA-UHFFFAOYSA-N
XLogP4.24
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.72
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,4,6-tris(2-methylsulfanylethylsulfanyl)-1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(2-methylsulfanylethylsulfanyl)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(2-methylsulfanylethylsulfanyl)-1,3,5-triazine (CID 58689487) is 2,4,6-tris(2-methylsulfanylethylsulfanyl)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(2-methylsulfanylethylsulfanyl)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(2-methylsulfanylethylsulfanyl)-1,3,5-triazine is CSCCSc1nc(SCCSC)nc(SCCSC)n1.
What is the InChIKey of 2,4,6-tris(2-methylsulfanylethylsulfanyl)-1,3,5-triazine?
The InChIKey is YCJJDQMOCLTEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S6/c1-16-4-7-19-10-13-11(20-8-5-17-2)15-12(14-10)21-9-6-18-3/h4-9H2,1-3H3.
What are the key properties of 2,4,6-tris(2-methylsulfanylethylsulfanyl)-1,3,5-triazine?
2,4,6-tris(2-methylsulfanylethylsulfanyl)-1,3,5-triazine has a molecular weight of 399.72 g/mol, XLogP of 4.24, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(2-methylsulfanylethylsulfanyl)-1,3,5-triazine is sourced from PubChem (CID 58689487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).